Protein allosteric site identification using machine learning and per amino acid residue reported internal protein nanoenvironment descriptors.

Allosteric regulation plays a crucial role in modulating protein functions and represents a promising strategy in drug development, offering enhanced specificity and reduced toxicity compared to traditional active site inhibition. Existing computational methods for predicting allosteric sites on proteins often rely on static protein surface pocket features, normal mode analysis or extensive molecular dynamics simulations encompassing both the protein function modulator and the protein itself. In this study, we introduce an innovative methodology that employs a per amino acid residue classifier to distinguish allosteric site-forming residues (AFRs) from non-allosteric, or free residues (FRs).

Bilateral Superficial Cervical Plexus Block to Avoid Airway Manipulation in a Patient With Tracheal Compression and Bleeding Nodular Tracheal Infiltration: A Safe and Feasible Option.

This case report describes the successful application of bilateral superficial cervical plexus block (SCPB) to avoid airway manipulation in a patient with tracheal compression and bleeding nodular tracheal infiltration. Our patient was a 65-year-old male with Type 2 diabetes mellitus and systemic hypertension who presented with swelling in the anterior aspect of the right neck, difficulty swallowing, and hemoptysis. Imaging revealed significant tracheal compression and nodular tracheal infiltration that was bleeding on touch.

Integrated virtual screening and MD simulation study to discover potential inhibitors of mycobacterial electron transfer flavoprotein oxidoreductase.

Tuberculosis (TB) continues to be a major global health burden, with high incidence and mortality rates, compounded by the emergence and spread of drug-resistant strains. The limitations of current TB medications and the urgent need for new drugs targeting drug-resistant strains, particularly multidrug-resistant (MDR) and extensively drug-resistant (XDR) TB, underscore the pressing demand for innovative anti-TB drugs that can shorten treatment duration. This has led to a focus on targeting energy metabolism of Mycobacterium tuberculosis (Mtb) as a promising approach for drug discovery.

Post-operative Clinical Evaluation of Endoscopic Dacryocystorhinostomy: Insights from a Three-Month Follow-Up Study.

A bibliometric analysis concluded that the evaluation of post-operative outcomes of endoscopic dacryocystorhinostomy in Indonesia had yet to be done. Hence, this study aims to assess the postoperative outcomes of endoscopic dacryocystorhinostomy, focusing on ostium granulation, intranasal synechiae, membranous obstruction, and ostium stenosis after a three-month follow-up in our Indonesian center. A longitudinal study (2017-2023) at our Indonesian center included cases with a minimum of three-month follow-up.

ZnO-NPs/AC composite antibacterial agents with N-halamine glycinate functionalized silica-mesoporous silica coating for water disinfection.

This work deals with the synthesis, structural characterization and applications of halamine glycinate functionalized silica-mesoporous silica coated ZnO-NPs/AC composite for water disinfection. Several nanocomposite materials were obtained: ZnO-NPs/AC, ZnO-NPs/AC@SiO, ZnO-NPs/AC@SiO@mSiO, ZnO-NPs@SiO@mSiO-Gly and ZnO-NPs@SiO@mSiO--halamine-Gly. These nanocomposite materials were fully characterized via different physiochemical techniques including: FTIR, TGA, XPS, XRD, SEM, TEM and BET.

A rare presentation of iliopsoas abscess - A case report.

Introduction: Psoas abscesses are usually confined to the psoas compartment due to its fascial attachments. However, in rare situations, the infection can locally spread beyond the psoas sheath.

Case Presentation: A 65-year-old patient presented with; 3 weeks of lower back and right hip pain, progressive inability to walk and one week of urinary incontinence.

A Protective Role of Coenzyme Q10 in Ethambutol-Induced Retinal Ganglion Cell Toxicity: A Randomised Controlled Trial in Mice.

Ethambutol is a widely used drug to treat tuberculosis that may cause visual disturbance including ethambutol toxic optic neuropathy (ETON). The disease disrupts bodily tissues' energy production, including the retinal ganglion cells (RGC). Many have proposed treatment with coenzyme Q10 (coQ10) due to its antioxidant and facilitative effects that can improve mitochondrial electron transport.

Data standardization of plant-pollinator interactions.

Background: Animal pollination is an important ecosystem function and service, ensuring both the integrity of natural systems and human well-being. Although many knowledge shortfalls remain, some high-quality data sets on biological interactions are now available. The development and adoption of standards for biodiversity data and metadata has promoted great advances in biological data sharing and aggregation, supporting large-scale studies and science-based public policies.

Pre-Coronavirus Disease 2019 Pediatric Acute Appendicitis: Risk Factors Model and Diagnosis Modality in a Developing Low-Income Country.

Purpose: Pediatric acute appendicitis has a stable incidence rate in Western countries with an annual change of -0.36%. However, a sharp increase was observed in the Asian region.

Recreational Cannabis Legalization in Canada: A Pediatrics Perspective.

Despite its controversial nature, the use of recreational marijuana and cannabis-derived products continue to increase in popularity. Cannabis consumption is currently legal in certain American states as well as Canada, and it is also frequently used by Canadian youth. However, cannabis use during childhood and adolescence can contribute to significant harm.

Comparison of different protocols for demineralization of cortical bone.

Bone is a biological composite material consisting of two main components: collagen and mineral. Collagen is the most abundant protein in vertebrates, which makes it of high clinical and scientific interest. In this paper, we compare the composition and structure of cortical bone demineralized using several protocols: ethylene-diamine-tetraacetic acid (EDTA), formic acid (CHO), hydrochloric acid (HCl), and HCl/EDTA mixture.

Adolescent Tillaux Fractures: A Systematic Review of the Literature.

The Tillaux fracture is an uncommon injury to the anterolateral distal tibial epiphysis. It occurs during a distinct time period when adolescent patients are transitioning to skeletal maturity. Owing to its rarity, the optimal management strategy for this fracture is not well-described.

A comparison between internal protein nanoenvironments of α-helices and β-sheets.

Secondary structure elements are generally found in almost all protein structures revealed so far. In general, there are more β-sheets than α helices found inside the protein structures. For example, considering the PDB, DSSP and Stride definitions for secondary structure elements and by using the consensus among those, we found 60,727 helices in 4,376 chains identified in all-α structures and 129,440 helices in 7,898 chains identified in all-α and α + β structures.

A checklist of vascular plants and uses of some species for livelihood-making in Setiu Wetlands, Terengganu, Malaysia.

The Setiu Wetlands, a unique area with nine interconnected habitats, comprises a considerable fraction of the total Peninsular Malaysia's wetland flora. Although botanical collecting in the area has been active in the past 10 years, only a few studies dealing with the wetland flora have been published. Thus, a detailed checklist of this area is urgently needed to ensure the continuity of its inter-relating flora and fauna, as well as the livelihood of the local people.

Attainment, attendance, and school difficulties in UK primary schoolchildren with probable ADHD.

Background: Among children aged 6-16, there is a clear association between attention-deficit/hyperactivity disorder (ADHD) symptoms and academic attainment. We wanted to know whether this association was replicated in younger children.

Aims: To explore the relationship between children aged 4-8 with probable ADHD and their academic attainment and school attendance.

Species richness of riparian vegetation after three decades of Kenyir dam establishment.

This data article is on riparian vegetation species richness in four different streams located in the Sultan Mahmud Hydroelectric dam, also known as Kenyir dam and commonly referred to as Tasik Kenyir, Terengganu. The dataset consists of three reservoir-island streams and the other is a small stream located on the mainland. A total of 41 families and 90 species of riparian plants were reported for the first time after 34 years of the establishment of the Sultan Mahmud Hydroelectric dam.

Chronic Recurrent Multifocal Osteomyelitis - A Rare Clinical Presentation and Review of Literature.

Introduction: Chronic recurrent multifocal osteomyelitis (CRMO) is an idiopathic inflammatory disorder of bone seen primarily in children and adolescents. It is part of the clinical picture of non-bacterial osteomyelitis and typically presents a relapsing course with both remissions and spontaneous exacerbations. CRMO is typically seen in the metaphysis of long bones.

Study of specific nanoenvironments containing α-helices in all-α and (α+β)+(α/β) proteins.

Protein secondary structure elements (PSSEs) such as α-helices, β-strands, and turns are the primary building blocks of the tertiary protein structure. Our primary interest here is to reveal the characteristics of the nanoenvironment formed by both PSSEs and their surrounding amino acid residues (AARs), which might contribute to the general understanding of how proteins fold. The characteristics of such nanoenvironments must be specific to each secondary structure element, and we have set our goal here to gather the fullest possible description of the α-helical nanoenvironment.

The relationship between exclusion from school and mental health: a secondary analysis of the British Child and Adolescent Mental Health Surveys 2004 and 2007.

Background: Children with poor mental health often struggle at school. The relationship between childhood psychiatric disorder and exclusion from school has not been frequently studied, but both are associated with poor adult outcomes. We undertook a secondary analysis of the British Child and Adolescent Mental Health Surveys from 2004 and its follow-up in 2007 to explore the relationship between exclusion from school and psychopathology.

Differential expression of SDF-1 receptor CXCR4 in molecularly defined forms of inherited thrombocytopenias.

The SDF-1-CXCR4 axis plays an essential role in the regulation of platelet production, by directing megakaryocyte (MK) migration toward the vascular niche, thus allowing terminal maturation and proplatelet formation, and also regulates platelet function in an autocrine manner. Inherited thrombocytopenias (IT) comprise a spectrum of diverse clinical conditions caused by mutations in genes involved in platelet production and function. We assessed CXCR4 expression and SDF-1 levels in a panel of well-characterized forms of IT.

Multiple structure single parameter: analysis of a single protein nano environment descriptor characterizing a shared loci on structurally aligned proteins.

Motivation: A graphical representation of physicochemical and structural descriptors attributed to amino acid residues occupying the same topological position in different, structurally aligned proteins can provide a more intuitive way to associate possible functional implications to identified variations in structural characteristics. This could be achieved by observing selected characteristics of amino acids and of their corresponding nano environments, described by the numerical value of matching descriptor. For this purpose, a web-based tool called multiple structure single parameter (MSSP) was developed and here presented.